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All results from a given calculation for PPO (Phosphorus oxide phosphide)

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-752.648993
Energy at 298.15K-752.649820
HF Energy-752.311479
Nuclear repulsion energy115.040756
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1360 1298 14.59      
2 Σ 507 484 7.24      
3 Π 151 144 0.46      
3 Π 151 144 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 1084.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1035.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/3-21G
B
0.10988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.586
P2 0.000 0.000 -0.483
O3 0.000 0.000 -2.067

Atom - Atom Distances (Å)
  P1 P2 O3
P12.06913.6523
P22.06911.5832
O33.65231.5832

picture of Phosphorus oxide phosphide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 P2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability